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

• ChemBase编号: 589970
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCCC2)nc(nc2c1CCNCC2)NC1CC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C19H30N6O/c26-17-12-25(11-16(17)24-9-1-2-10-24)18-14-5-7-20-8-6-15(14)22-19(23-18)21-13-3-4-13/h13,16-17,20,26H,1-12H2,(H,21,22,23)/t16-,17-/m0/s1
• InChIKey: YXWAXHDCZRJIPI-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.162666
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.415824
• LogD (pH = 7.4): -2.3819244
• Log P: 0.96843666
• 摩尔折射率: 104.774 cm^3
• 极化性: 39.043537 Å^3
• 极化表面积: 76.55 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: 3
• Log P: -0.9
• LOG S: -0.04
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 4