1-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 621271
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1c(nc2c(c1NCc1n[nH]c3c1CCCCC3)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2n[nH]c3c2CCCCC3)c2c(n1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C20H29N7O/c1-13(28)27-10-9-15-18(12-27)22-20(26(2)3)23-19(15)21-11-17-14-7-5-4-6-8-16(14)24-25-17/h4-12H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: JPZUJSWMPJCMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.417457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4111203
• LogD (pH = 7.4): 1.9502257
• Log P: 1.964498
• 摩尔折射率: 113.098 cm^3
• 极化性: 40.76027 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.95
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4