2-{[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 640904
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c(nc2c(c1NCCNc1[nH]c(=O)cc(n1)C)CCNCC2)C1CC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C18H25N7O/c1-11-10-15(26)24-18(22-11)21-9-8-20-17-13-4-6-19-7-5-14(13)23-16(25-17)12-2-3-12/h10,12,19H,2-9H2,1H3,(H,20,23,25)(H2,21,22,24,26)
• InChIKey: VLHYLMKMIBQBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]amino}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}amino)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.968159
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.0175505
• LogD (pH = 7.4): -0.76779175
• Log P: 0.4855172
• 摩尔折射率: 102.7612 cm^3
• 极化性: 37.414394 Å^3
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.05
• LOG S: -3.14
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 6