1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 443867
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(ncnc1CN(C(=O)CCc1n[nH]c3c1CCCC3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N6O/c1-24(2)19-14-9-10-25(11-17(14)20-12-21-19)18(26)8-7-16-13-5-3-4-6-15(13)22-23-16/h12H,3-11H2,1-2H3,(H,22,23)
• InChIKey: ZMNXWOHXFWGZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: N,N-dimethyl-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6941929
• LogD (pH = 7.4): 1.7149731
• Log P: 1.7152447
• 摩尔折射率: 103.1659 cm^3
• 极化性: 37.77512 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4