6-(6-cyclopropylpyrimidin-4-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 642017
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(c1cc(C3CC3)ncn1)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C20H25N7O/c1-21-20-24-15-6-9-27(17-10-16(13-4-5-13)22-12-23-17)11-14(15)18(25-20)19(28)26-7-2-3-8-26/h10,12-13H,2-9,11H2,1H3,(H,21,24,25)
• InChIKey: RCYBNRJXBRPBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-cyclopropylpyrimidin-4-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(6-cyclopropylpyrimidin-4-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(6-cyclopropyl-4-pyrimidinyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.060713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4759346
• LogD (pH = 7.4): 1.7698318
• Log P: 1.7752823
• 摩尔折射率: 109.6444 cm^3
• 极化性: 39.401203 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -3.01
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4