N-methyl-1-[2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 565445
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-21-20(27)14-5-4-12-26(13-14)19-15-7-10-22-11-8-16(15)24-18(25-19)17-6-2-3-9-23-17/h2-3,6,9,14,22H,4-5,7-8,10-13H2,1H3,(H,21,27)
• InChIKey: DHBAOBUMLYTGOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.549878
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3457143
• LogD (pH = 7.4): -0.15188162
• Log P: 1.9336059
• 摩尔折射率: 116.0282 cm^3
• 极化性: 40.437325 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.78
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3