3-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 390064
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2c(c(nc(n2)c2ncccc2)N(C)C)CC1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]c(c1)N)c1ccccn1)C
• InChI: InChI=1S/C18H20N8O/c1-25(2)17-11-6-8-26(18(27)13-9-15(19)24-23-13)10-14(11)21-16(22-17)12-5-3-4-7-20-12/h3-5,7,9H,6,8,10H2,1-2H3,(H3,19,23,24)
• InChIKey: BBDKSOXKSBIMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazol-5-amine
• IUPAC传统名: 5-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2H-pyrazol-3-amine
• 别名: 7-[(5-amino-1H-pyrazol-3-yl)carbonyl]-N,N-dimethyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.634383
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4329271
• LogD (pH = 7.4): 1.4341247
• Log P: 1.434389
• 摩尔折射率: 113.8875 cm^3
• 极化性: 37.934345 Å^3
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.35
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 3