2-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 367119
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC1(CC1)CN1CCOCC1
• Canonical SMILES: Cc1nc(NCC2(CC2)CN2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H29N5O/c1-14-21-16-3-7-19-6-2-15(16)17(22-14)20-12-18(4-5-18)13-23-8-10-24-11-9-23/h19H,2-13H2,1H3,(H,20,21,22)
• InChIKey: BITUUDPCDOTVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9665575
• LogD (pH = 7.4): -1.3204308
• Log P: 0.9707089
• 摩尔折射率: 97.5049 cm^3
• 极化性: 36.78232 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.97
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5