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

• ChemBase编号: 630700
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCC1(CC1)COC
• Canonical SMILES: COCC1(CC1)CNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-25-13-19(6-7-19)12-22-18-15-4-10-21-11-5-16(15)23-17(24-18)14-2-8-20-9-3-14/h2-3,8-9,21H,4-7,10-13H2,1H3,(H,22,23,24)
• InChIKey: DSTCTWOJUQIWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-pyridin-4-yl-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): -1.5449449
• LogD (pH = 7.4): -0.35986152
• Log P: 1.7529396
• 摩尔折射率: 110.0846 cm^3
• 极化性: 38.072437 Å^3
• 极化表面积: 71.96 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: 0.28
• LOG S: -0.91
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6