2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 695632
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: Cc1nc(NCC(c2ccncc2)N2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H28N6O/c1-15-24-18-5-9-22-8-4-17(18)20(25-15)23-14-19(16-2-6-21-7-3-16)26-10-12-27-13-11-26/h2-3,6-7,19,22H,4-5,8-14H2,1H3,(H,23,24,25)
• InChIKey: XBLVACDGDHDCNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.678707
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1509364
• LogD (pH = 7.4): -1.2468889
• Log P: 0.904574
• 摩尔折射率: 107.8083 cm^3
• 极化性: 40.677296 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -0.46
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5