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

• ChemBase编号: 710668
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1C[C@H](CC1)N
• Canonical SMILES: N[C@H]1CCN(C1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C18H23N5/c19-14-8-11-23(12-14)18-15-6-9-20-10-7-16(15)21-17(22-18)13-4-2-1-3-5-13/h1-5,14,20H,6-12,19H2/t14-/m0/s1
• InChIKey: AUSLTNCRUBLQMF-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.181633
• LogD (pH = 7.4): -2.179632
• Log P: 2.293896
• 摩尔折射率: 104.1267 cm^3
• 极化性: 36.140488 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -0.96
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2