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

• ChemBase编号: 777199
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(nc2c1CCNCC2)c1cccnc1)C
• InChI: InChI=1S/C21H27N7/c1-3-5-16-12-17(27-26-16)14-28(2)21-18-7-10-22-11-8-19(18)24-20(25-21)15-6-4-9-23-13-15/h4,6,9,12-13,22H,3,5,7-8,10-11,14H2,1-2H3,(H,26,27)
• InChIKey: NFUPDVZBQDYWQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13391694
• LogD (pH = 7.4): 1.0595328
• Log P: 3.1609423
• 摩尔折射率: 123.5059 cm^3
• 极化性: 42.592476 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.97
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6