(2S)-2-({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-phenylpropanamide

• ChemBase编号: 513682
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N[C@H](C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-13-21-16-9-11-24(2)10-8-15(16)19(22-13)23-17(18(20)25)12-14-6-4-3-5-7-14/h3-7,17H,8-12H2,1-2H3,(H2,20,25)(H,21,22,23)/t17-/m0/s1
• InChIKey: NDRIVIGAVDCQSP-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73478705
• LogD (pH = 7.4): 1.1023015
• Log P: 1.9585885
• 摩尔折射率: 100.9032 cm^3
• 极化性: 37.613743 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.1
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5