2-(cyclopropylmethyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 529830
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: n1c(c2c(nc1CC1CC1)CCNCC2)NCC=C
• Canonical SMILES: C=CCNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C15H22N4/c1-2-7-17-15-12-5-8-16-9-6-13(12)18-14(19-15)10-11-3-4-11/h2,11,16H,1,3-10H2,(H,17,18,19)
• InChIKey: FBLIKCWOHBKWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.67095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0571214
• LogD (pH = 7.4): 0.15545237
• Log P: 2.2810671
• 摩尔折射率: 79.7258 cm^3
• 极化性: 29.52627 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -1.82
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 5