(3S,4S)-4-(dimethylamino)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 772814
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N(C)C)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C15H25N5O/c1-10-17-12-5-7-16-6-4-11(12)15(18-10)20-8-13(19(2)3)14(21)9-20/h13-14,16,21H,4-9H2,1-3H3/t13-,14-/m0/s1
• InChIKey: KDECINHJFPOPPP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.169204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.760877
• LogD (pH = 7.4): -2.766659
• Log P: 0.5461229
• 摩尔折射率: 84.5064 cm^3
• 极化性: 31.915646 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.69
• LOG S: 0.54
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2