N-ethyl-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 470773
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(N2CC(C(=O)NCC)CC2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C16H25N5O/c1-3-18-16(22)12-6-9-21(10-12)15-13-4-7-17-8-5-14(13)19-11(2)20-15/h12,17H,3-10H2,1-2H3,(H,18,22)
• InChIKey: GQTGJKXTQALIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.525017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4939218
• LogD (pH = 7.4): -1.2591778
• Log P: 0.86646515
• 摩尔折射率: 87.918 cm^3
• 极化性: 32.824 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 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: -1.92
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3